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MedKoo Cat#: 126470 | Name: Abenacianine

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Abenacianine is a diagnostic imaging agent.

Chemical Structure

Abenacianine
Abenacianine
CAS#2231255-31-3

Theoretical Analysis

MedKoo Cat#: 126470

Name: Abenacianine

CAS#: 2231255-31-3

Chemical Formula: C127H145ClF4N10O23S5

Exact Mass: 2448.8712

Molecular Weight: 2451.35

Elemental Analysis: C, 62.23; H, 5.96; Cl, 1.45; F, 3.10; N, 5.71; O, 15.01; S, 6.54

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
No Data
Synonym
Abenacianinum; abenacianina; abenacianine
IUPAC/Chemical Name
3-(6-((2-(4-(((S)-3-((S)-2-(((benzyloxy)carbonyl)amino)-3-phenylpropanamido)-7-(6-(2-((1E,3E,5E,7E)-7-(1,1-dimethyl-3-(4-sulfonatobutyl)-1,3-dihydro-2H-benzo[e]indol-2-ylidene)hepta-1,3,5-trien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)hexanamido)-2-oxoheptyl)oxy)-2,3,5,6-tetrafluorobenzamido)ethyl)amino)-6-oxohexyl)-2-((E)-2-((Z)-3-(2-((E)-5-(bis(3-sulfopropyl)amino)-3,3-dimethyl-1-(3-sulfopropyl)indolin-2-ylidene)ethylidene)-2-chlorocyclohex-1-en-1-yl)vinyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-7-sulfonate
InChi Key
NSTNPRUQYXIYCN-WQLOVQMRSA-N
InChi Code
InChI=1S/C127H145ClF4N10O23S5/c1-124(2)97-82-92(138(70-35-77-167(152,153)154)71-36-78-168(155,156)157)58-64-100(97)139(75-37-79-169(158,159)160)107(124)65-56-89-44-34-45-90(115(89)128)57-66-108-127(7,8)114-96-60-59-93(170(161,162)163)81-91(96)55-63-103(114)142(108)73-31-15-23-52-110(145)134-68-69-135-122(147)111-116(129)118(131)120(119(132)117(111)130)164-84-104(143)98(136-121(146)99(80-85-38-16-12-17-39-85)137-123(148)165-83-86-40-18-13-19-41-86)48-28-29-67-133-109(144)51-22-14-30-72-140-101-61-53-87-42-24-26-46-94(87)112(101)125(3,4)105(140)49-20-10-9-11-21-50-106-126(5,6)113-95-47-27-25-43-88(95)54-62-102(113)141(106)74-32-33-76-166(149,150)151/h9-13,16-21,24-27,38-43,46-47,49-50,53-66,81-82,98-99H,14-15,22-23,28-37,44-45,48,51-52,67-80,83-84H2,1-8H3,(H8-2,133,134,135,136,137,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/t98-,99-/m0/s1
SMILES Code
ClC(/C(CCC1)=C\C=C2N(CCCS(=O)(O)=O)C(C=CC(N(CCCS(=O)(O)=O)CCCS(=O)(O)=O)=C3)=C3C\2(C)C)=C1/C=C/C(C4(C)C)=[N+](CCCCCC(NCCNC(C5=C(F)C(F)=C(OCC([C@]([H])(CCCCNC(CCCCC[N+]6=C(/C=C/C=C/C=C/C=C7C(C)(C)C(C(C=CC=C8)=C8C=C9)=C9N\7CCCCS(=O)([O-])=O)C(C)(C)C%10=C6C=CC%11=C%10C=CC=C%11)=O)NC([C@@](CC%12=CC=CC=C%12)([H])NC(OCC%13=CC=CC=C%13)=O)=O)=O)C(F)=C5F)=O)=O)C%14=C4C%15=C(C=C%14)C=C(S(=O)([O-])=O)C=C%15
Appearance
To be determined
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 -4 C for short term (days to weeks) or -20 C for long term(months to years).
Solubility
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 2,451.35 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL